More cleaning

src/casscf/casscf.irp.f

@@ -19,7 +19,13 @@ subroutine run
     N_det = 1
     TOUCH N_det psi_det psi_coef 
     call run_cipsi
-    call driver_wdens
+
+    write(6,*) ' total energy = ',eone+etwo+ecore
+    mo_label = "MCSCF"
+    mo_label = "Natural"
+    mo_coef(:,:) = NatOrbsFCI(:,:)
+    call save_mos
+
     call driver_optorb
     energy_old = energy
     energy = eone+etwo+ecore

src/casscf/driver_wdens.irp.f

@@ -1,52 +0,0 @@
-       subroutine driver_wdens
-         implicit none
-         integer :: istate,p,q,r,s,indx,i,j
-
-
-         write(6,*) ' total energy = ',eone+etwo+ecore
-         write(6,*) ' generating natural orbitals '
-         write(6,*)
-         write(6,*)
-
-         write(6,*) ' all data available ! '
-         write(6,*) '    writing out files '
-
-         call trf_to_natorb
-real*8 :: approx,np,nq,nr,ns
-logical :: lpq,lrs,lps,lqr
-         
-         open(unit=12,form='formatted',status='unknown',file='onetrf.tmp')
-         indx=0
-         do q=1,mo_num
-          do p=q,mo_num
-            if (abs(onetrf(p,q)).gt.1.D-12) then
-             write(12,'(2i6,E20.12)') p,q,onetrf(p,q)
-             indx+=1
-            end if
-          end do 
-         end do 
-         write(6,*) ' wrote ',indx,' mono-electronic integrals'
-         close(12)
- 
-         
-         write(6,*)
-         write(6,*) '   creating new orbitals '
-         do i=1,mo_num
-          write(6,*) ' Orbital No ',i
-          write(6,'(5F14.6)') (NatOrbsFCI(j,i),j=1,mo_num)
-          write(6,*)
-         end do
-
-         mo_label = "MCSCF"
-         mo_label = "Natural"
-         do i=1,mo_num
-          do j=1,ao_num
-           mo_coef(j,i)=NatOrbsFCI(j,i)
-          end do
-         end do
-         call save_mos
- 
-         write(6,*) '   ... done '
-
-       end
-

src/casscf/mcscf_fock.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
    
    do q=1,mo_num
      do p=1,mo_num
-       Fipq(p,q)=one_ints(p,q)
+       Fipq(p,q)=one_ints_no(p,q)
      end do
    end do
    

src/casscf/natorb.irp.f

@@ -158,14 +158,14 @@ END_PROVIDER
 
 
 
-BEGIN_PROVIDER [real*8, onetrf, (mo_num,mo_num)]
+BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
   implicit none
   BEGIN_DOC
   ! Transformed one-e integrals
   END_DOC
   integer :: i,j, p, pp, q
   real*8 :: d(n_act_orb)
-  onetrf(:,:)=mo_one_e_integrals(:,:)
+  one_ints_no(:,:)=mo_one_e_integrals(:,:)
 
   ! 1st half-trf
   do j=1,mo_num
@@ -175,11 +175,11 @@ BEGIN_PROVIDER [real*8, onetrf, (mo_num,mo_num)]
     do p=1,n_act_orb
       pp=n_act_orb-p+1
       do q=1,n_act_orb
-        d(pp)+=onetrf(list_act(q),j)*natorbsCI(q,p)
+        d(pp)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
       end do
     end do
     do p=1,n_act_orb
-      onetrf(list_act(p),j)=d(p)
+      one_ints_no(list_act(p),j)=d(p)
     end do
   end do
 
@@ -191,14 +191,14 @@ BEGIN_PROVIDER [real*8, onetrf, (mo_num,mo_num)]
     do p=1,n_act_orb
       pp=n_act_orb-p+1
       do q=1,n_act_orb
-        d(pp)+=onetrf(j,list_act(q))*natorbsCI(q,p)
+        d(pp)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
       end do
     end do
     do p=1,n_act_orb
-      onetrf(j,list_act(p))=d(p)
+      one_ints_no(j,list_act(p))=d(p)
     end do
   end do
-  write(6,*) ' transformed onetrf '
+  write(6,*) ' transformed one_ints '
 END_PROVIDER
 
 
@@ -271,7 +271,7 @@ subroutine trf_to_natorb()
   e_two_all=0.D0
   do i=1,n_core_orb
     ii=list_core(i)
-    e_one_all+=2.D0*onetrf(ii,ii)
+    e_one_all+=2.D0*one_ints_no(ii,ii)
     do j=1,n_core_orb
       jj=list_core(j)
       e_two_all+=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
@@ -288,7 +288,7 @@ subroutine trf_to_natorb()
 
   do t=1,n_act_orb
     tt=list_act(t)
-    e_one_all += occnum(list_act(t))*onetrf(tt,tt)
+    e_one_all += occnum(list_act(t))*one_ints_no(tt,tt)
     do u=1,n_act_orb
       uu=list_act(u)
       do v=1,n_act_orb
@@ -306,8 +306,8 @@ subroutine trf_to_natorb()
   ecore_bis=nuclear_repulsion
   do i=1,n_core_orb
     ii=list_core(i)
-    ecore    +=2.D0*onetrf(ii,ii)
+    ecore    +=2.D0*one_ints_no(ii,ii)
-    ecore_bis+=2.D0*onetrf(ii,ii)
+    ecore_bis+=2.D0*one_ints_no(ii,ii)
     do j=1,n_core_orb
       jj=list_core(j)
       ecore    +=2.D0*bielec_PQxx_no(ii,ii,j,j)-bielec_PQxx_no(ii,jj,j,i)
@@ -322,8 +322,8 @@ subroutine trf_to_natorb()
   do t=1,n_act_orb
     tt=list_act(t)
     t3=t+n_core_orb
-    eone     += occnum(list_act(t))*onetrf(tt,tt)
+    eone     += occnum(list_act(t))*one_ints_no(tt,tt)
-    eone_bis += occnum(list_act(t))*onetrf(tt,tt)
+    eone_bis += occnum(list_act(t))*one_ints_no(tt,tt)
     do i=1,n_core_orb
       ii=list_core(i)
       eone     += occnum(list_act(t)) * &

src/casscf/one_ints.irp.f

@@ -1,26 +0,0 @@
-! -*- F90 -*-
-BEGIN_PROVIDER [real*8, one_ints, (mo_num,mo_num)]
-      implicit none 
-      integer :: i,j,kk
-      logical :: lread
-      real*8 :: rdum
-      do i=1,mo_num
-       do j=1,mo_num
-        one_ints(i,j)=0.D0
-       end do 
-      end do
-      open(unit=12,file='onetrf.tmp',status='old',form='formatted')
-      lread=.true.
-      do while (lread)
-       read(12,*,iostat=kk) i,j,rdum
-       if (kk.ne.0) then
-        lread=.false.
-       else
-        one_ints(i,j)=rdum
-        one_ints(j,i)=rdum
-       end if
-      end do
-      close(12)
-      write(6,*) ' read MCSCF natural one-electron integrals '
-END_PROVIDER
-